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Computational Crystallography Toolbox
https://cctbx.github.io
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Why is NAG shown in blue in 3vyk even though other HET groups are red? #266

Closed russell-taylor closed 1 year ago

russell-taylor commented 1 year ago

For the Histidine Flipkin, when looking at His 225. The NAG that is making a hydrogen bond with it is drawn in blue. All HET groups should be drawn in red, as others from this same file are.

image

russell-taylor commented 1 year ago

The same thing happens in 2g5r, where Asn 105 is bonded to NAG. It looks like it gets rendered as part of that side chain because of the bond-chasing sidechain code.

(done) We presumably need to render the HET groups first, or else avoid bridging structures when doing the traversal. Hmm... there is already a check for not bridging between structures...

(done) For 2g5r, the NAG is in the HET toggle even though it is rendered as blue. The vectorlist for it is colored cyan with hets as its master... it is cyan because includes is a Mover (AromaticMethylRotator on C8). Switched these HETs to also be orange.